2,3-diethyl 7-bromoquinoline-2,3-dicarboxylate

• ChemBase ID: 806626
• Molecular Formular: C15H14BrNO4
• Molecular Mass: 352.17996
• Monoisotopic Mass: 351.01061993
• SMILES: c1(cc2c(cc1)cc(c(n2)C(=O)OCC)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1nc2cc(Br)ccc2cc1C(=O)OCC
• InChI: InChI=1S/C15H14BrNO4/c1-3-20-14(18)11-7-9-5-6-10(16)8-12(9)17-13(11)15(19)21-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: TWIQBJPCMUMTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl 7-bromoquinoline-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-diethyl 7-bromoquinoline-2,3-dicarboxylate
• Synonyms: 7-BROMOQUINOLINE-2,3-DICARBOXYLIC ACID DIETHYL ESTER

Database IDs

• CAS Number: 892874-41-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.806073
• LogD (pH = 7.4): 3.8060732
• Log P: 3.8060732
• Molar Refractivity: 80.7779 cm^3
• Polarizability: 32.27344 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%